atomoxetine   Click here for help

GtoPdb Ligand ID: 7118

Synonyms: LY-139603 | Strattera®
Approved drug PDB Ligand
atomoxetine is an approved drug (FDA (2002))
Compound class: Synthetic organic
Comment: Atomoxetine is primarily a norepinephrine (noradrenaline) reuptake inhibitor (NRI), with weak inhibitory effects on SERT (serotonin reuptake), and DAT (dopamine reuptake).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 21.26
Molecular weight 255.16
XLogP 3.95
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CNCCC(c1ccccc1)Oc1ccccc1C
Isomeric SMILES CNCC[C@H](c1ccccc1)Oc1ccccc1C
InChI InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
InChI Key VHGCDTVCOLNTBX-QGZVFWFLSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
NET Primary target of this compound Hs Inhibitor Inhibition 8.7 pKd - 1
pKd 8.7 (Kd 2.03x10-9 M) [1]
SERT Hs Inhibitor Inhibition 8.1 pKd - 1
pKd 8.1 (Kd 8.9x10-9 M) [1]
DAT Hs Inhibitor Inhibition 6.0 pKd - 1
pKd 6.0 (Kd 1.08x10-6 M) [1]